[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate

C24H38O6 — CID 10550172

IUPAC[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate
SMILESCO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\COC(C)=O)[C@H]1C)CCO
InChIInChI=1S/C24H38O6/c1-18(15-17-28-20(3)26)23-19(2)22(29-24(4,5)30-23)13-11-9-7-8-10-12-21(27-6)14-16-25/h7-12,15,19,21-23,25H,13-14,16-17H2,1-6H3/b8-7+,11-9+,12-10+,18-15-/t19-,21-,22-,23-/m0/s1
InChIKeyQROYRMHBXZMIPM-RLBXILIBSA-N
MW422.56 g/mol
LogP4.11
Rot. Bonds11

About [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate

[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate (PubChem CID 10550172) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate
PubChem CID10550172
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate
SMILESCO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\COC(C)=O)[C@H]1C)CCO
InChIInChI=1S/C24H38O6/c1-18(15-17-28-20(3)26)23-19(2)22(29-24(4,5)30-23)13-11-9-7-8-10-12-21(27-6)14-16-25/h7-12,15,19,21-23,25H,13-14,16-17H2,1-6H3/b8-7+,11-9+,12-10+,18-15-/t19-,21-,22-,23-/m0/s1
InChIKeyQROYRMHBXZMIPM-RLBXILIBSA-N
XLogP4.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate with MolForge

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Related Compounds

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(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
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ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate
CID 134938993
22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate?
The IUPAC name of [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate (CID 10550172) is [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate?
The canonical SMILES for [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate is CO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\COC(C)=O)[C@H]1C)CCO.
What is the InChIKey of [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate?
The InChIKey is QROYRMHBXZMIPM-RLBXILIBSA-N. The full InChI is InChI=1S/C24H38O6/c1-18(15-17-28-20(3)26)23-19(2)22(29-24(4,5)30-23)13-11-9-7-8-10-12-21(27-6)14-16-25/h7-12,15,19,21-23,25H,13-14,16-17H2,1-6H3/b8-7+,11-9+,12-10+,18-15-/t19-,21-,22-,23-/m0/s1.
What are the key properties of [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate?
[(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate has a molecular weight of 422.56 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(4R,5S,6S)-6-[(2E,4E,6E,8R)-10-hydroxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] acetate is sourced from PubChem (CID 10550172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).